4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-4-ol

C18H24N2O2S — CID 66509781

IUPAC4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-4-ol
SMILESCc1nc(C2(O)CCCNCC2)sc1CCOc1ccccc1
InChIInChI=1S/C18H24N2O2S/c1-14-16(8-13-22-15-6-3-2-4-7-15)23-17(20-14)18(21)9-5-11-19-12-10-18/h2-4,6-7,19,21H,5,8-13H2,1H3
InChIKeyGGEQJTHPORRKGQ-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.03
Rot. Bonds5

About 4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-4-ol

4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-4-ol (PubChem CID 66509781) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-4-ol.

Molecular Properties

Compound Name4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-4-ol
PubChem CID66509781
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-4-ol
SMILESCc1nc(C2(O)CCCNCC2)sc1CCOc1ccccc1
InChIInChI=1S/C18H24N2O2S/c1-14-16(8-13-22-15-6-3-2-4-7-15)23-17(20-14)18(21)9-5-11-19-12-10-18/h2-4,6-7,19,21H,5,8-13H2,1H3
InChIKeyGGEQJTHPORRKGQ-UHFFFAOYSA-N
XLogP3.03
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-4-ol?
The IUPAC name of 4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-4-ol (CID 66509781) is 4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-4-ol.
What is the SMILES notation for 4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-4-ol?
The canonical SMILES for 4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-4-ol is Cc1nc(C2(O)CCCNCC2)sc1CCOc1ccccc1.
What is the InChIKey of 4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-4-ol?
The InChIKey is GGEQJTHPORRKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-14-16(8-13-22-15-6-3-2-4-7-15)23-17(20-14)18(21)9-5-11-19-12-10-18/h2-4,6-7,19,21H,5,8-13H2,1H3.
What are the key properties of 4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-4-ol?
4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-4-ol has a molecular weight of 332.47 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-4-ol is sourced from PubChem (CID 66509781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).